CAS 54142-64-2

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Also known as: 54142-64-2, (3ar,4r,5r,6as)-2-oxo-4-((e)-3-oxo-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)hexahydro-2h-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylate, Schembl5575196, Schembl5575212, Zinc8385724, Akos025402012

Molecular Formula

C₃₁H₂₅F₃O₆

Molecular Weight

550.5 g/mol

InChI Key

FLEHAOYBYPJWKG-SHQPEEILSA-N

1 2D Structure

CAS 54142-64-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3aR,4R,5R,6aS)-2-oxo-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

2.1.2 InChI

InChI=1S/C31H25F3O6/c32-31(33,34)22-7-4-8-24(15-22)38-18-23(35)13-14-25-26-16-29(36)39-28(26)17-27(25)40-30(37)21-11-9-20(10-12-21)19-5-2-1-3-6-19/h1-15,25-28H,16-18H2/b14-13+/t25-,26-,27-,28+/m1/s1

2.1.3 InChI Key

FLEHAOYBYPJWKG-SHQPEEILSA-N

2.1.4 Canonical SMILES

C1C2C(CC(=O)O2)C(C1OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C=CC(=O)COC5=CC=CC(=C5)C(F)(F)F

2.1.5 Isomeric SMILES

C1[C@H]2[C@H](CC(=O)O2)[C@H]([C@@H]1OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)/C=C/C(=O)COC5=CC=CC(=C5)C(F)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 54142-64-2

2. (3ar,4r,5r,6as)-2-oxo-4-((e)-3-oxo-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)hexahydro-2h-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylate

3. Schembl5575196

4. Schembl5575212

5. Zinc8385724

6. Akos025402012

7. [(3ar,4r,5r,6as)-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

8. Ac-28179

9. 142b642

10. A855006

11. J-501131

12. (1,1'-biphenyl)-4-carboxylic Acid,(3ar,4r,5r,6as)-hexahydro-2-oxo-4-((1e)-3-oxo-4-(3-(trifluoromethyl)phenoxy)-1-buten-1-yl)-2h-cyclopenta[b]furan-5-yl Ester

13. (3ar,4r,5r,6as)-2-oxo-4-((e)-3-oxo-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)hexahydro-2h-cyclopenta[b]furan-5-yl [1,1'-biphenyl]- 4-carboxylate

14. (3ar,4r,5r,6as)-2-oxo-4-((e)-3-oxo-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)hexahydro-2h-cyclopenta[b]furan-5-yl[1,1'-biphenyl]-4-carboxylate

15. (3ar,4r,5r,6as)-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]-1e-butenyl]-5-(4-phenylbenzoyloxy)-hexahydro-2h-cyclopenta[b]furan-2-one

16. [(3ar,4r,5r,6as)-2-oxo-4-[(e)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

2.3 Create Date

2006-11-06

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₂₅F₃O₆
Molecular Weight	550.5 g/mol
XLogP3	6.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	550.16032300 g/mol
Monoisotopic Mass	550.16032300 g/mol
Topological Polar Surface Area	78.9 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	934
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1